2,2,4,4-Tetramethyl-1,3-cyclobutanediol(3010-96-6) IR1
Product Name2,2,4,4-Tetramethyl-1,3-cyclobutanediol
CAS3010-96-6
Molecular FormulaC8H16O2
Molecular Weight144.21
InChIInChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3
InChIKey FQXGHZNSUOHCLO-UHFFFAOYSA-N
SmilesC1(O)C(C)(C)C(O)C1(C)C
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MassMS-NW-8666 2,2,4,4-tetramethyl-1,3-cyclobutanediol C8H16O2 (Mass of molecular ion: 144)
Source Temperature: 270 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 5.2 29.0 4.9 31.0 2.0 39.0 5.5 41.0 7.3 42.0 1.2 43.0 16.2 44.0 2.8 45.0 1.6 53.0 1.7 54.0 4.1 55.0 5.5 57.0 62.4 58.0 2.1 71.0 3.8 72.0 100.0 73.0 4.8 83.0 1.0 97.0 7.9
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H16 O2 0.040 g : 0.5 ml DMSO-d6 2,2,4,4-tetramethyl-1,3-cyclobutanediol 
Assign. Shift(ppm)
A *1 4.54 B *1 4.52 C *2 3.286 D *2 3.146 E *3 0.982 F *3 0.904 G *3 0.835 ASSIGNED BY H-H AND C-H COSY.
Hz ppm Int.1816.53 4.546 96 1811.65 4.534 113 1810.18 4.530 118 1805.30 4.518 106 1315.92 3.293 90 1311.04 3.281 89 1259.89 3.153 105 1255.00 3.141 103 392.46 0.983 596 361.45 0.905 1000 333.74 0.836 680
in CDCl3
KBr disc
nujol mull
